61102576
  -OEChem-05132407012D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981    1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61102576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAiF2AiwwYLAAAiIAiVSUACCAAAlChAIiB0AZMgIIDLglZGEIQhglADoyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-allylsulfanylphenyl)-5-amino-2-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-fluoro-N-[2-(prop-2-enylthio)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-fluoro-<I>N</I>-(2-prop-2-enylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
5-amino-2-fluoro-N-(2-prop-2-enylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-fluoranyl-N-(2-prop-2-enylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(allylthio)phenyl]-5-amino-2-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15FN2OS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)12-10-11(18)7-8-13(12)17/h2-8,10H,1,9,18H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YDMQBPAXFCSIKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
302.08891244

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCSC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCSC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)N)F

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.08891244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
12  16  8
13  17  8
14  18  8
15  16  8
17  18  8
6  10  8
6  8  8
7  11  8
7  13  8
8  12  8

$$$$